2-methylpropyl pentyl sulfite

C9H20O3S — CID 6420767

IUPAC2-methylpropyl pentyl sulfite
SMILESCCCCCOS(=O)OCC(C)C
InChIInChI=1S/C9H20O3S/c1-4-5-6-7-11-13(10)12-8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyDCRISSHTLYYTKT-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.44
Rot. Bonds8

About 2-methylpropyl pentyl sulfite

2-methylpropyl pentyl sulfite (PubChem CID 6420767) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 2-methylpropyl pentyl sulfite.

Molecular Properties

Compound Name2-methylpropyl pentyl sulfite
PubChem CID6420767
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name2-methylpropyl pentyl sulfite
SMILESCCCCCOS(=O)OCC(C)C
InChIInChI=1S/C9H20O3S/c1-4-5-6-7-11-13(10)12-8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyDCRISSHTLYYTKT-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl pentyl sulfite?
The IUPAC name of 2-methylpropyl pentyl sulfite (CID 6420767) is 2-methylpropyl pentyl sulfite.
What is the SMILES notation for 2-methylpropyl pentyl sulfite?
The canonical SMILES for 2-methylpropyl pentyl sulfite is CCCCCOS(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl pentyl sulfite?
The InChIKey is DCRISSHTLYYTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-4-5-6-7-11-13(10)12-8-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 2-methylpropyl pentyl sulfite?
2-methylpropyl pentyl sulfite has a molecular weight of 208.32 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl pentyl sulfite is sourced from PubChem (CID 6420767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).